Method Related to Organic Compositions

ABSTRACT

The present invention provides a computer-implemented method of predicting the temporal fragrance profile of a fragrance composition comprising a plurality of fragrance ingredients, the method comprising using a processor to:
         retrieve a diffusion measure of how fast each fragrance ingredient diffuses into a headspace;   form groups of fragrance ingredients having the same or a similar diffusion measure;   determine the olfactive contribution of each fragrance ingredient;   calculate the total olfactive contribution of a group of fragrance ingredients as the sum of the olfactive contributions of all fragrance ingredients forming said group;       

     and using a graphical user interface (GUI) to
         display the total olfactive contribution of each group of fragrance ingredients in the order of their respective diffusion measures to visualize the temporal fragrance profile of the fragrance composition.       

     It further provides methods of adjusting and/or balancing the temporal fragrance profile of a fragrance composition.

The present invention relates to a computer-implemented method ofpredicting the temporal fragrance profile of a fragrance compositioncomprising a plurality of fragrance ingredients, and to methods ofadjusting or balancing the temporal fragrance profile of a fragrancecomposition, as well as to a computer program and an apparatus forcarrying out said methods.

State of the art fragrance compositions are prepared using a palette offragrance ingredients. At the heart of the fragrance creation processlies the skill the perfumer exercises in making inspired combinationsfrom the ingredients palette. However, modern technologies are typicallyused to aid in the creative process. For example, the ingredients'palette is typically stored on a computer database, which allows recipesto be created and displayed on a computer user interface. The computer,in turn, may be in communication with a mixing robot.

A recipe will typically be displayed on a computer interface in the formof a list (in spreadsheet form) of the names of the selectedingredients, together with information related to the concentration ofeach ingredient. Based on the olfactive character of each of theselected ingredients, as well as the relative proportions in which theyare employed, an experienced perfumer may be able to form a reasonablemental impression of the odor of the composition, which will be of someassistance in guiding him or her through the creation process. Once therecipe is finalized, a digital signal expressing the recipe can be sentto an output device, which is adapted to mix and dispense the fragrancecomposition for olfactive assessment.

However, even for very experienced perfumers, the creative process canentail multiple iterations of recipe adjustment in which complexcreations require multiple design, dispensing and olfactive assessmentsteps, all of which is time consuming, exhausting on the nose of theperfumer, and is wasteful of valuable perfume ingredients.

Moreover, the fragrance profile of a fragrance composition willgenerally vary over time due to volatility differences: Some fragranceingredients will evaporate quickly and thus be perceived very early on,while other fragrance ingredients will evaporate slowly and may have amuch more long-lasting effect. Optimizing the temporal fragrance profileof a fragrance composition is one very important aspect of the fragrancecreation process, which requires the perfumer to assess the impact ofthe fragrance composition over an extended period of time, thusrendering the whole process even more time consuming.

However, in addition to these issues that are essentially associatedwith process efficiency, the creation process is also an importantmoment in the development of the relationship between the perfumer andthe customer. Fragrance creations are critically important components ofthe identity of branded products, and it is important that they arefavorably received by the customer. To this end, it is not uncommon forcustomers to be closely involved in the creation process, in theexpectation of creating trust and understanding, which in turn canpositively influence customer preference and acceptance. However,despite the attendant advantages of this co-creation approach, thenomenclature of classical odor description used by perfumers tocommunicate with clients is somewhat subjective and can in some casescreate barriers to understanding and ultimately preference andacceptance. Moreover, the spreadsheet list of ingredients that theperfumers work with is impenetrable to a non-expert and “flat” even toexperts.

There remains a need for a design aid that enables perfumers, evaluatorsand any other actors involved in the creation process to betterunderstand and communicate the sensory and functional attributes of aperfume composition, rendering the design process simpler, faster,cheaper, and more sustainable, thereby promoting customer acceptance andpreference for fragrance creations.

These needs are addressed by the present invention, which provides in afirst aspect a computer-implemented method of predicting the temporalfragrance profile of a fragrance composition comprising a plurality offragrance ingredients, the method comprising using a processor to:retrieve a diffusion measure of how fast each fragrance ingredientdiffuses into a headspace; form groups of fragrance ingredients havingthe same or a similar diffusion measure; retrieve the olfactivecontribution of each fragrance ingredient; calculate the total olfactivecontribution of a group of fragrance ingredients as the sum of theolfactive contributions of all fragrance ingredients forming said group;and using a graphical user interface, GUI, to: display the totalolfactive contribution of each group of fragrance ingredients in theorder of their respective diffusion measures to visualize the temporalfragrance profile of the fragrance composition.

Advantageously, embodiments allow the temporal profile of a perfume tobe viewed and possibly modified, without the iterative enhancementsbased on the perfumer's experience which are a feature of the currentmethodology. The improved visualization is a de-segmentation of theingredients according to the grouping, fostering a better understandingof the composition's development over time.

In the context of the present invention, the term “temporal fragranceprofile” is meant to include the temporal profile of both fragrance andflavor compositions. The latter typically also emanate an odor, whichmay be perceived ortho- and/or retro-nasally.

Alternatively or in addition, it is also possible to group the fragranceingredients based on their odor value. In this embodiment, groups offragrance ingredients having the same or a similar odor value, ratherthan diffusion measure, are formed. This kind of grouping allows forequalizing the fragrance profile over time—fragrance ingredients withthe same or similar odor value can be used in similar amounts to providethe same or similar contribution, and will therefore evolve in a similarmanner over time.

The odor value is determined by dividing the equilibrium headspaceconcentration of the fragrance ingredient by its odor threshold.

The odor threshold of a fragrance ingredient can be determined, forinstance, by either one of the two following measurements:

-   -   a) Olfactometer Odor Threshold:        -   Using an olfactometer, the following steps were carried out            to determine the odor thresholds of the fragrance            ingredient.        -   The olfactometer functions on the principle of a linear            dilution of a fragrance ingredient in a carrier gas. The            quantity of fragrance ingredient displaced depends on its            vapor pressure and the carrier gas flow. A constant flow of            nitrogen, regulated by a flow regulator, carries the            fragrance ingredient from a sample container to a mixing            chamber. There, the carrier gas-odor mixture is diluted with            odorless air. From the mixing chamber, one part of the            diluted odorous air is allowed to flow via a fused silica            capillary to the sniffing funnel. The flow rate through the            capillary, which determines the dosage of odorous air from            the mixing chamber into the sniffing funnel, depends on the            opening of the valve, which can be regulated from 1 to 256            ml in binary steps. The final dilution of the odorous air            sample occurs in the glass funnel by flushing permanently            with odorless air at a flow rate of 8 1/min. Forced-choice            triangle presentation is achieved by a special automated            channel setting device where the fragrance ingredient            delivering capillary enters in the sniffing funnel only in            one position of a switch, whereas in two other positions the            capillary is positioned outside the funnel and where the            effluent is sucked away. After each trial, the channel            setting is changed automatically and in a random order. The            concentration is calculated from the fragrance ingredient's            vapor pressure and from the dilution ratios that were            applied in the olfactometer, assuming that vapor pressure            saturation is achieved in the sample generator. As a            control, the concentration is determined analytically by            sampling a known volume from the capillary effluent into a            headspace filter and by subsequent gas chromatographic            quantitation of the fragrance ingredient in the desorption            solution.        -   Each panelist (panel of 15 persons) starts sniffing at the            olfactometer at a concentration level at which he perceives            the fragrance ingredient at medium intensity. After three            correct answers in three consecutive trials (or four correct            ones of five trials) at the same level, stimulus            concentration is decreased by a factor of two to the next            lower level, and so on, until the panelist has reached his            threshold level. The final threshold value of a given            fragrance ingredient is obtained as the mean value of all            individual threshold levels.        -   Further information of the technique hereinabove described            may be found in chapter 6 of Neuner-Jehle, N. and Etzweiler,            F., Perfumes: Art, Science and Technology; Müller, P.;            Lamparsky, D., Eds; Elsevier Applied Science Publishers:            London, 1991; pp 153-212.    -   b) GC Odor Threshold:        -   The odor threshold values were determined by gas            chromatograph (GC) detection. Different dilutions of a            tested fragrance ingredient were injected into a GC in            descending order of concentration until a panelist failed to            detect the respective substance at the sniffing port. Each            panelist (panel of 5 persons) smelled blind and pressed a            button upon perceiving an odor. If the recorded time matched            the retention time, the sample was further diluted. The last            quantity detected at the correct retention time is the            individual odor threshold. The final threshold value of a            given fragrance ingredient is obtained as the mean value of            all individual threshold levels.

Further information of the technique hereinabove described may be foundin chapter 6 of Neuner-Jehle, N. and Etzweiler, F., Perfumes: Art,Science and Technology; Müller, P.; Lamparsky, D., Eds; Elsevier AppliedScience Publishers: London, 1991; pp 153-212.

The diffusion measure of how fast each fragrance ingredient diffusesinto a headspace may be the equilibrium headspace concentration, orpartial vapor pressure or vapor pressure, or retention time on a gaschromatograph, or vapor liquid equilibrium, VLE, or be based on themaximal abundance time where the abundance in a headspace reaches itsmaximum.

The equilibrium headspace concentration (HS) of a fragrance ingredientis one preferred measure of how fast a fragrance diffuses into aheadspace (air surrounding an object) and is directly related to itspartial vapor pressure p (pressure exerted by the individual fragrancein the mixture) through the law of perfect gases:

${HS} = {\left( \frac{1000*{MW}}{RT} \right)*p}$

wherein HS is the equilibrium headspace concentration given in μg/lheadspace, MW is the molecular weight of the fragrance ingredient givenin g/mol, R is the gas constant (R=8.314510 J·mol⁻¹K⁻¹), T is theabsolute temperature given in Kelvin (T=298.15 K at 25° C.), p is thepartial vapor pressure given in Pascal, and the pre-factor 1000 accountsfor the transformation of liter headspace into cubic meter headspace andof grams to micrograms. The equilibrium headspace concentration istypically measured at 25° C. It will be appreciated that equilibriumheadspace concentration increases with molecular weight and with vaporpressure.

Vapor pressure itself is another preferred diffusion measure.

A fragrance composition is a composition comprising one or morefragrance ingredients, which is able to provide a fragrance, odor orsmell. The terms fragrance, odor and smell are used interchangeablythroughout this description. Typical applications of fragrancecompositions include, but are not limited to, personal care products,laundry care products, home care products, and air care products.

The first impression of a fragrance composition is typically dominatedby its headspace, i.e. the volatile components emanating from thecomposition. Typically, the fragrance profile will then evolve andchange over time, depending on the volatilities of the fragranceingredients present.

A fragrance ingredient may be a single chemical substance or acombination of chemical substances. Furthermore, the fragranceingredients may have natural, semi-synthetic or synthetic origin. It isalso possible to use a sub-formula, i.e. a combination of fragranceingredients that are used in a fix ratio, and to add such a sub-formulaas one ingredient.

The fragrance ingredients may be selected from a database of fragranceingredients. A comprehensive list of suitable ingredients may be foundin the perfumery literature, for example “Perfume & Flavor Chemicals”,S. Arctander (Allured Publishing, 1994), as well as later editions ofthis work, which are herein incorporated by reference.

The equilibrium headspace concentration of a fragrance ingredient can bedetermined, for instance, by the following measurement:

500 mg of the test fragrance ingredient was added to a headspacecontainer which was then sealed. The container was then incubated atconstant 25° C. until the fragrance ingredient reached equilibriumbetween the gas and the liquid phase. A defined volume of this saturatedheadspace (usually 0.5-1 l) was trapped on a micro filter usingpoly(ethyl-vinyl-benzene-co-divinyl-benzene) porous material, forexample Porapak® Q from Supelco, as sorbent. After filter extractionwith an appropriate solvent (usually 30-100 μl methyl tert. butylether), an aliquot of the extract was analyzed by gas chromatography(GC). Quantification was performed by the external standard calibrationmethod. The concentration in the original headspace can be calculated(in terms of μg/l headspace) from the headspace volume sucked throughthe micro filter and the aliquot of the filter extract injected into thegas chromatograph. The final equilibrium headspace concentration valueof a given test fragrance ingredient is obtained as the mean value ofthree independent measurements each.

Further information on the technique hereinabove described may be foundin: Etzweiler, F.; Senn E. and Neuner-Jehle N., Ber. Bunsen-Ges. Phys.Chem. 1984, 88, 578-583.

The olfactive contribution of a fragrance ingredient describes theingredient's influence on the overall impression of the fragrancecomposition. The larger the contribution, the more prominent will theolfactive contribution of the fragrance ingredient be in the fragrancecomposition

In the context of the present invention, the olfactive contribution of afragrance ingredient is preferably determined according to the followingformula:

olfactive contribution=log (odor value*concentration)

i.e. by multiplying the odor value of the fragrance ingredient by theconcentration (typically indicated in wt/wt) of the fragrance ingredientin the fragrance composition and then taking the logarithm of theproduct. It has been found that the thus obtained valued correlates verywell with the fragrance ingredient's actual olfactive contribution tothe overall impression of the fragrance composition. The use of thelogarithm is appropriate to match the response of olfactive receptors inthe nose.

Alternatively, the olfactive contribution of a fragrance ingredientcould also be determined according to one of the following formulae:

In (odor value*concentration)

odor value*concentration

odor value*quantityconcentration*log (odor value)

odor value*deposition coefficient

concentration*deposition coefficient

odor value*concentration*deposition coefficient

odor value*bloom impact

The deposition coefficient is the percentage of a fragrance ingredientthat deposits on a substrate in an application, based on the totalamount of this fragrance ingredient present in the application. Forinstance, the application may be washing a substrate with a wash liquorcontaining the fragrance ingredient, or any other action where asubstrate is exposed to a fragrance ingredient-containing product, suchas conditioner, shampoo, shower gel, and the like.

The bloom impact is the perceived intensity of a fragrance compositionat some distance from the source (for example 1 m) and within a shortperiod of time, for example up to 1 minute, after the conditions at thesource have changed. Changing the conditions at the source may include,for example, opening a container comprising a fragrance composition,applying a fragrance composition on a substrate, or diluting a consumerproduct containing a fragrance composition in water, more particularlyin warm water. Blooming is a kinetic effect: it comes early in anapplication and has a finite, usually short life time, and a sensoryeffect related to a rapid change of the odorant concentration in thenose.

In the context of the present invention, the total olfactivecontribution of a group of fragrance ingredients is the sum of theolfactive contributions of all fragrance ingredients forming said group.

The method of the present invention allows for visualizing the fragranceprofile of a fragrance composition taking into account the temporalaspect. The term “temporal fragrance profile”, as used throughout thisapplication, refers to the overall olfactive impression of a fragrancecomposition at various points in time. Typically, the olfactiveimpression of a fragrance composition will evolve over time, and mayeven change dramatically, depending on the fragrance ingredientspresent.

By forming the groups and displaying the total olfactive contributionsof the groups in the order of their respective vapor pressures orequilibrium headspace concentrations, it is possible to visualize theevolution of the fragrance profile over time: for example, a high vaporpressure fragrance ingredient may correlate to an early impact and a lowvapor pressure to a late impact. In general, the higher the vaporpressure of a fragrance ingredient, the sooner this fragrance ingredientwill disappear from the olfactive impression.

As a consequence of the disappearance of the high vapor pressurefragrance ingredients, the equilibrium headspace concentrations of thelower vapor pressure fragrance ingredients increase as time increases.After a certain time, fragrance ingredients having an intermediate vaporpressure also disappear, and the contribution of the fragranceingredients having the lowest vapor pressures dominates. Thus, thegroups may be referred to as temporal groups, because each group impactsthe headspace at a different time.

Furthermore, by grouping the fragrance ingredients based on their vaporpressure or equilibrium headspace concentration, it is possible to notonly simplify the prediction of the evaporation rate and order, but toalso take into account the fact that a fragrance ingredient willtypically be noticeable over an extended period of time, overlappingwith many other fragrance ingredients, thereby creating a profoundolfactive impression.

Thus, the method of the present invention allows for creating a virtualfragrance composition in a visibly impactful form via a GUI (which issoftware allowing information to be displayed in a graphical/visual formand the user to input a response to that information), thereby enablinga simple, fast, rational and intuitive creation of a fragrancecomposition. In particular, the very time consuming temporal assessmentcan be abbreviated and the number of iterations required to achieve adesired result is significantly reduced. Thus, the method of the presentinvention provides a valuable tool for optimizing or modulating thefragrance profile of a fragrance composition, for instance byharmonizing, boosting, enhancing, balancing, and comparing.

The method of the present invention also facilitates the development ofthe relationship between the perfumer and a customer by providing asimple and easily understandable means of describing the temporalevolution of a fragrance profile, thereby avoiding barriers tounderstanding created by technical and somewhat subjective termstypically used by perfumers.

The method of the present invention is advantageously carried out usinga local or distributed computing system. This allows for storinginformation on the fragrance ingredients in a database for retrieval bythe processor and for displaying the olfactive contributions on a screenusing the GUI.

Such a database may be stored locally or remotely, internally orexternally. Preferably, the database contains at least the equilibriumheadspace concentration (or other diffusion measure) and odor value ofeach fragrance ingredient.

Advantageously, further information on the fragrance ingredients isstored in the database, such as physical, chemical, biological orsensory attributes that may have a bearing on the olfactive characterand/or the olfactive contribution to the overall impression of afragrance composition; but it may also be general information on theingredient, such as commercial or regulatory information affecting howand in what quantities it should be used in application.

Such physical or chemical attributes might include properties such asodor detection threshold, polarity, cLogP, solubility, and the like.

Sensory attributes might include the qualitative odor description of aningredient.

Functional attributes might include the efficacy of an ingredient toalter a mood or behavioural response in a subject after smelling it; orthe ability or efficacy of an ingredient to counteract or mask theeffects of a source of malodour.

Spatio-temporal performance criteria, such as tenacity, substantivity,bloom, radiance, volume, and trail, may also be incorporated as usefulattributes. Optionally, these attributes may be calculated by usingsuitable algorithms. Examples of suitable algorithms include VaporLiquid Equilibrium (VLE) calculation and the calculation of thehydrodynamic transport equations for both diffusion and convectionregimes.

Tenacity is the property of an ingredient to remain for a certain timeon a substrate. The higher the tenacity is, the longer the remanence ofthe ingredient on that substrate. The tenacity not only depends on thevapor pressure, but also on the existence of specific interactionsbetween the ingredient and the substrate.

Substantivity is governed by tenacity and perception. Tenaciousingredients having low olfactive thresholds are substantive. Thesubstantivity is a key performance indicator for both consumer productand fine fragrance ingredients.

Bloom is the property of an ingredient to generate a strong sensoryimpact around a perfumed source for a short period of time. Bloom is akey performance indicator for rinse-off products, such as shampoo andshower gel ingredients.

Volume or radiance is the property of an ingredient to be perceived inthe air around a perfumed source for a prolonged time. Volume is oftenreferred to as “room filling” and is a key performance indicator for airfreshener and fine fragrance ingredients.

Trail (or sillage) is the property of an ingredient to be perceivedfollowing a moving source perfumed with this ingredient. Trail isinfluenced by volume and air convection flows.

The ingredients database may further contain general information, suchas the chemical composition (i.e. single chemical substance orcombination of chemical substances); the chemical formula and structuralformula of each chemical substance contained; the origin (natural,semi-synthetic or synthetic); for naturals: the source; the density; themelting point; the boiling point; the partition coefficients, such asair/water partition coefficient, water/oil or water/fat partitioncoefficients and air/oil or air/fat partition coefficients, and thelike; a list of authorized countries; a concentration limit defining amaximum concentration, where applicable for certain countries; theprice; the stability; a list of ingredients which are often used incombination with said ingredient; a list of ingredients which are oftenused as a replacement for said ingredient; typical applications (e.g.personal care fragrance or dairy food); restrictions with regard toformulation (e.g. concerning encapsulation); etc.

The skilled person will appreciate that a database could be populatedwith all manner of attributes of ingredients that can be measured byanalytical or sensory-evaluation techniques generally known in the art.

The database enables the designer to examine the entire palette offragrance ingredients and compare and contrast their physical, chemical,sensory and functional attributes, such as odor direction, odor family,commercial success, cost attributes, the property of exerting aparticularly desirable technical effect, such as malodour-control, ormood- or behavior-modifying effects. In this way, using known clusteringprograms, the processor can make attribute-based recommendations to auser from the database for the purpose of fragrance formulation design.For example, the processor can access the database to recommendingredients or a range of ingredients that share one or more attributesor characteristics; or it can recommend ingredients that are responsiblefor a certain characteristic in a mixture of ingredients; or it canprescribe limits on the amount of an ingredient relevant for a desiredcharacteristic. Furthermore, using pattern recognition, statistical andmachine learning techniques, it can compare the palette of ingredientswith commercially successful formulae or formulae having other desirableattributes, in order to discover ingredients or clusters of ingredientsthat are correlated to win-rates. Still further, the attributes forindividual ingredients could be normalized against commercial referenceingredients that are interesting for their character, cost orperformance, or which are particularly valued by a certain customer.

The database can contain data from a variety of inputs. Its content mayalso be edited by a user, e.g. by adding additional information,potentially via the GUI. Also, the ingredient record may beautomatically complemented by the processor in the computing system,based on the compositions created and/or stored. This may involve astatistical analysis of the compositions.

In a particular embodiment, the total contributions of the groups offragrance ingredients are displayed in an olfactive space in which theingredients are shown in their groups and defined by an array ofcoordinates, each coordinate indicating a specific property of thefragrance ingredients. Preferably, a first coordinate indicates thediffusion measure and a second coordinate indicates the olfactivecontribution. For example, the visualization may take the form of a barchart, with one bar per group of a length that represents the totalolfactive contribution. Alternatively or in addition, the temporalfragrance profile may also be displayed as a curve.

Advantageously, each bar is divided into sections (for example eachtaking up a different portion of the length of the bar) representing theindividual fragrance ingredients within that group, for instance byusing a different color for each individual fragrance ingredients.Alternatively or in addition, it is also possible to display thedifferent odor families present in the fragrance composition.

In some embodiments, the GUI may also display the fragrance compositionin alternative form, to assist the user by presenting furtherinformation. For example, the fragrance composition may be shown ascircles (of the same color as the equivalent section in the bar chart)in a further two-dimensional olfactive space, with the x-axis indicatingthe odor threshold and the y-axis indicating the diffusion measure ofeach individual fragrance ingredient. Any other suitable parameters maybe used for display along the two axes. This further two-dimensionalolfactive space may be displayed at the same time as the olfactive spacewith the grouped display (for instance in a side-by-side layout toassist comparison), or at a different time. The olfactive contributionof the fragrance ingredients may be indicated by the size of thecircles.

These circles of varying size may instead be freely positioned by theuser within the further two-dimensional olfactive space (or within astill further olfactive space) to represent a fragrance in terms ofolfactive contribution of the ingredients without odor threshold ordiffusion measure information.

The GUI may also display one or more fields in which the user may selectone or more fragrances compositions, fragrance ingredients, odorfamilies, groups, or other aspect for display, or apply one or morethresholds to the concentration range or diffusion measures range fordisplay. In a particular embodiment, groups of fragrance ingredientshaving the same or similar odor values are displayed in one of thefields.

The user may also choose to display (and potentially modify) twofragrances at the same time, while concentrating on a certain odorfamily in those fragrances only. In a particular embodiment, two or moredifferent fragrance compositions are displayed in the olfactive designspace, thereby allowing a comparison of the temporal fragrance profiles.

The user may identify at least one (adjustable) group of fragranceingredients, the total olfactive contribution of which is too low or toohigh, respectively, relative to the total olfactive contributions of theother groups. Alternatively, the user may identify a fragranceingredient within a group that is too low or high with respect to theother fragrance ingredients within its group.

In one embodiment of a method of adjusting the temporal fragranceprofile, the GUI accepts user input to change the olfactive contributionof a group or fragrance ingredient or to delete or add a fragranceingredient within a group. For example, the user may change the lengthof a bar or section of a bar on a touchscreen (interactive screen), forexample by touching and moving the end of a bar or section with a fingerand moving the finger to extend or shorten the bar to increase ordecrease the olfactive contribution. Equally, dragging a cursorpositioned at the end of a bar or section, or using a keyboard couldhave the same effect. The amount may be “dragged” to zero to remove aningredient, and a new ingredient within a group may be selected bykeyboard/mouse, etc. or touchscreen input. The display of theingredients in the temporal profile format simplifies the perfumer's jobin adjusting or balancing the fragrance composition. Moreover, theolfactive contribution of each group (or even each ingredient) isclearly visualized and this also facilitates the work of the perfumer.

Where a change in the grouped display is made, it may automaticallyupdate any further olfactive space (for example to remove or add aningredient or change the size of an olfactive contribution of a specificingredient or a group of ingredients). Where a further olfactive spaceis provided, changes may be made by the user with the same mechanisms asdiscussed above to the length of the bars or the size of the circlesprovided, or deletion or addition of bars or circles may update thegrouped olfactive space. These changes may also be reproduced across tothe other olfactive spaces.

When creating a fragrance composition, a perfumer typically aims atcreating a certain temporal fragrance profile. Depending on theapplication, he may wish to create a fragrance composition that will bestrongly perceivable immediately after the application, that will beparticularly stable over a long period, or that will gradually increaseover time, for instance.

The advantageous method of the present invention allows for specificallyaddressing a certain time range and increasing or decreasing theolfactive impact thereof to modulate the fragrance composition's overallimpression. Moreover, it allows for predicting and adjusting thetemporal fragrance profile without the necessity of going through manyiterations of (physical) creation and long-term assessment. Thissignificantly reduces the time and costs of the creation process andimproves sustainability. For the first time, the perfumer can adjustingredients in a composition whilst directly observing the effect on thetemporal profile.

For instance, the perfumer may wish to achieve one or more of thefollowing effects:

-   -   amplification of the total olfactive contribution of a group or        of one or more odor families or specific olfactive attributes        within a group    -   boost of freshness    -   little or no deposition    -   bloom    -   explosion and sustained bloom    -   radiation    -   linearity

Depending on the intended use or application of the fragrancecomposition, a special temporal fragrance profile may be preferred. Forinstance, the following effects may be desirable for:

-   -   Fine fragrances: freshness, growing, sustaining    -   Colognes: splash of freshness, mild (almost no) long-lasting    -   Shower gels: immediate boost of freshness, pleasant bloom, as        much substantivity on skin as possible    -   Dish-washers: boost of freshness, no substantivity    -   Fabric conditioners: intense signal neat, boost of fresh and        clean when opening the washing machine or during hand-washing,        pleasant substantive smell on fabric (even after several days)    -   Air fresheners: diffusive, blooming, room-filling, pleasant        smell

Depending on the desired temporal fragrance profile, the total olfactivecontribution of one or of several groups may be adjusted. Moreover, thetotal olfactive contribution of one or more groups may be increased,whereas that of one or more other groups may be decreased.

The same GUI may be used for modification of the fragrance compositionin a database (for instance by changing the details in a spreadsheetform) and/or for providing/updating its display as discussed herein.

There are benefits in the perfumer having access to both the spreadsheetand the visual representation of the temporal profile. For example, theperfumer can look at the fragrance ingredients in the spreadsheet whichprogressively dominate in the temporal profile. If theirconcentrations/odor values differ significantly, the perfumer can lookto replace one of the fragrance ingredients with a fragrance ingredienthaving a closer concentration/odor value to the other fragranceingredients. This process should help to balance the fragrancecomposition. To this end, it is advantageous to (also) group thefragrance ingredients according to their odor value, for instance in analternative display mode.

If the total olfactive contribution of a group is changed (rather thanan individual fragrance ingredient), the processor may re-calculate theolfactive contribution of each fragrance ingredient within the group sothat the same proportions of the fragrance ingredients within the groupare maintained (whilst the total olfactive contribution is changed).

Of course the changed display reflects an updated fragrance composition.Advantageously, if the fragrance composition has been retrieved from adatabase, the changed fragrance composition may be stored (automaticallyor on request of the user) back into the database, for example with anupdated name. In other words, a perfumer may create or amend visually,and then the corresponding calculated values represent the created oramended formula. In a simpler embodiment, a fragrance composition storedin a database (for example in spreadsheet form) may be amended by theuser (for example with simple keyboard/mouse input) and then re-loadedinto the processor and GUI for display of the temporal profile of thechanged fragrance composition.

It is also possible to include a third (z) axis that represents anothercharacteristic parameter, such as an ingredient's cLogP. A fourthdimension might be represented by means of color, indicating aparticular odor family. The coordinate axes may be linear, logarithmicor whatever else is typically used in the art for a given property orparameter.

In the method of the present invention, groups of fragrance ingredientshaving the same or a similar diffusion measure are formed. The smallerthe range of the diffusion measure in one group, the smaller the numberof fragrance ingredients in one group will be and the larger the numberof groups. A group may even consist of a single fragrance ingredient.

In a particular embodiment, fragrance ingredients having similar vaporpressures or partial vapor pressures or equilibrium headspaceconcentrations lying within a certain range are grouped together. Such arange of equilibrium headspace concentrations (or vapor pressures) mayspan 1 or 2 orders of magnitude, for instance.

Preferably, the equilibrium headspace concentrations or vapor pressuresof the fragrance ingredients of each group are within one order ofmagnitude or less. This allows for a meaningful display of the temporalfragrance profile without excessive details, such that the evolution caneasily be grasped at first sight. Each group may follow consecutivelyfrom the previous group, so that a range of equilibrium headspaceconcentrations (for example from >100000 to <1) is covered without gaps.There may be between 5 and 10 groups, preferably 9 in a rangebetween >100000 to <1, in particular when each group covers a differentorder of magnitude from X to 10X, 10X to 100X etc. The skilled readerwill appreciate that the cut-offs between groups are positioned at anappropriate value to give an at least approximately even range of thegroups, with overlaps avoided.

Two advantageous ways of grouping the fragrance ingredients based ontheir equilibrium headspace concentrations are shown in the followingtable:

Equilibrium Headspace Concentration Range [μg/l] GroupI >100,000 >10,000 Group II  10,000-100,000  4,000-10,000 Group III 1,000-10,000 1,000-4,000 Group IV   100-1,000   400-1,000 Group V 10-100 100-400 Group VI  1-10  40-100 Group VII 0.1-1   10-40 GroupVIII <0.1  1-10 Group IX — <1

In alternative embodiments, the fragrance ingredients may also begrouped according to their vapor pressure, their retention time on a gaschromatograph, their vapor-liquid-equilibrium (VLE) or based on themaximal abundance time where their abundance in a headspace reaches itsmaximum.

In a particular embodiment, the method of the present invention furthercomprises the step of displaying (visualizing) the odor families of thefragrance ingredients. This allows for characterizing the temporalfragrance profile of the fragrance composition in more detail. Inparticular, it enables the user to analyze and compare the distributionand impact of the different odor families within the different groups,and to identify similarities and/or divergences between the differentgroups and thus in the fragrance profile over time.

Preferably, the odor families are visualized by means of color coding.This provides an immediate and intuitive impression of the distributionand impact of the odor families, without interfering with the otherinformation displayed. Typical odor families include fruity, green,marine, floral, oriental, woody, mossy, musk, aromatic and citrus

Alternatively, in the case of an olfactive space defined by an array ofcoordinates, it is also possible to use one of the coordinates forindicating the odor family.

In a particular embodiment, the individual fragrance ingredients withineach group are visualized. This provides an even more detailedvisualization of the fragrance compositions' temporal fragrance profile.In particular, the more prominent ingredients (with a greater olfactivecontribution) are immediately visible, whereas the more subtleingredients are also displayed in a more subtle way. This clearlyenhances the user experience. It also facilitates the interaction of aperfumer with a customer by providing a detailed visual impression ofthe fragrance composition.

The present invention provides a method allowing a user to balance thetemporal fragrance profile of a fragrance composition comprising aplurality of fragrance ingredients.

Said method comprises the steps of:

-   -   predicting the temporal fragrance profile of the fragrance        composition according to the method of the present invention        described above, including the step of visualizing the odor        families of the fragrance ingredients;    -   comparing the odor family distribution within each group of        fragrance ingredients to the odor family distribution in the        other groups;    -   identifying at least one balanceable group of fragrance        ingredients having a divergent odor family distribution; and    -   balancing the odor family distribution of the at least one        balanceable group.

When creating a fragrance composition, a perfumer typically aims atcreating a certain balance of the odor families present, also over time.In most cases, the aim is to maintain more or less the same overallimpression over an extended period. But there may also be cases wherethe perfumer designs a fragrance composition purposefully such that itwill change its character significantly over time.

The advantageous method of the present invention allows for visualizingthe distribution and impact of the different odor families at a certainpoint in time, and—by comparison—for identifying and balancingunbalanced groups. Again, the method allows for predicting and adjustingthe temporal fragrance profile without the necessity of going throughmany iterations of (physical) creation and long-term assessment. Thissignificantly reduces the time and costs of the creation process andimproves sustainability.

In an embodiment, the method of the present invention is used forvisualizing and adjusting the olfactive attributes of the fragrancecomposition. This allows for an even more targeted modulation of thetemporal fragrance profile.

The term “olfactive attributes”, as used herein, refers to specificolfactive directions within an odor family, such as for example rosy,jasmine or tuberose within floral or apple or raspberry within fruity.In a particular embodiment, the odor family distribution of the at leastone balanceable group is balanced by increasing or decreasing theolfactive contribution of at least one fragrance ingredient present inthe at least one balanceable group.

Alternatively or in addition, the odor family distribution of the atleast one balanceable group is balanced by adding at least oneadditional fragrance ingredient having an equilibrium headspaceconcentration corresponding to said at least one balanceable groupand/or by removing at least one fragrance ingredient present in the atleast one balanceable group.

The perfumer may choose to adjust the olfactive contribution of only afew or even only one fragrance ingredient. But it is also possible thatthe olfactive contributions of all the fragrance ingredients within onegroup and odor family or even of several odor families are increased ordecreased.

An experienced perfumer will typically know which of the fragranceingredients within a group and odor family will provide the desiredolfactive effect. Alternatively, if the method of the present inventionis conducted on a computing system with a database containinginformation on the fragrance ingredients, the user may obtain certaininformation from the database.

There now follows a number of particular embodiments and features whichapply to each of the methods of the present invention described above.

The methods of the present invention provide a visually impactfuldepiction of the temporal fragrance profile of a fragrance composition,such that the representation can be thought of as a virtual olfactivefingerprint, or a digital display, of the fragrance composition. Thisallows the user to avoid compositions that are unbalanced or do notachieve the desired effect, thereby minimizing the number of iterationsnecessary for creating the final composition, saving time as well asresources.

During the creation process, the perfumer can select ingredients fromthe database and add them to the olfactive design space. The selectionmay be carried out using any of the known input means, such as physicalmanipulation of a touchscreen, via a keyboard, mouse (including otherpointers, such as touch pad or stylus), joystick or other such physicalinput device, or by voice activation means. Input may also be maderemotely via an intranet or internet connection, e.g. from a remotecomputer or smart phone. It is also possible to combine several of theseinput methods, thereby allowing several users to access the systemsimultaneously and/or consecutively. This facilitates the collaborativecreation of a fragrance composition.

In a particular embodiment, the method of the present invention furthercomprises the steps of:

-   -   converting, for each fragrance ingredient, its contribution to a        corresponding quantity; and    -   dispensing and mixing the fragrance ingredients to provide the        fragrance composition.

The virtual fragrance composition visualized according to the method ofthe present invention is sufficient to provide a sample of thefragrance, since it already contains the necessary data, but it can be(back-)converted to spreadsheet form if necessary. The data representingthe odor can be used to instruct an odor output device in order togenerate the composition. For this purpose, the olfactive contributionof each fragrance ingredient is converted to a corresponding quantity.This conversion can be executed by the same processor as used for theother elements of the method.

The thus determined quantities may be used as a recipe for dispensingand mixing the fragrance ingredients by hand, or they may be transmittedto an output device.

In a particular embodiment, an output device is instructed to dispenseand mix the selected fragrance ingredients in the respective quantities,thereby generating the fragrance composition.

To this end, any suitable output device known in the art may be used,for instance a sampling automat such as those typically used in thepharmaceutical industry or a Virtual Aroma Synthesizer (VAST™). U.S.Pat. No. 6,067,842 and U.S. 2005/0244307 describe such Virtual AromaSynthesizers. Depending on the output device and the fragrancecomposition, the selected fragrance ingredients may be filled into areceptacle, or vaporized, or ablated from an ingredient reservoir usinga stream of air, or sprayed from a pump, or atomized.

The sampling automat is typically provided with a plurality of fragranceingredients (preferably all) and is able to prepare a sample of thefragrance composition by taking up the quantity of each fragranceingredient indicated in the production file and mix it with the otherfragrance ingredients.

The fragrance composition is advantageously created using an outputdevice proximate to the computing device, thereby providing immediatefeedback to the user. This allows the user to explore a vast array ofideas instantaneously. Furthermore, it improves the interaction of theuser with a customer, as it enables the user to adjust the selectedfragrance ingredients and/or their olfactive contributions according tothe customer's desires and to almost instantaneously create modificationto a fragrance composition.

Alternatively or in addition, the calculated quantities of the selectedingredients may be sent via electronic means to another location, wherethe fragrance composition is created. This allows for an easy sharing ofthe composition with co-workers, evaluators, and/or customers.

In another aspect, the present invention provides a fragrancecomposition comprising a plurality of fragrance ingredients, wherein thefragrance composition is obtained by the method of the presentinvention.

The fragrance compositions created or visualized according to themethods of the present invention are advantageously stored in thedatabase. It is also possible to store fragrance compositions otherwisegenerated in the database. By storing complete compositions in thedatabase, it is possible to use them as a starting point for asubsequent new composition or compare several compositions.

According to a further aspect of the invention, there is provided acomputer apparatus arranged to carry out a method of predicting thetemporal fragrance profile of a fragrance composition comprising aplurality of fragrance ingredients, the computer apparatus comprising aprocessor to: retrieve a diffusion measure of how fast each fragranceingredient diffuses into a headspace; form groups of fragranceingredients having the same or a similar diffusion measure; determinethe olfactive contribution of each fragrance ingredient; calculate thetotal olfactive contribution of a group of fragrance ingredients as thesum of the olfactive contributions of all fragrance ingredients formingsaid group; and comprising a graphical user interface to display thetotal olfactive contribution of each group of fragrance ingredients inthe order of their respective diffusion measures to visualize thetemporal fragrance profile of the fragrance composition.

All of the sub-aspects of the method are equally applicable to theapparatus aspect. A computer program according to preferred embodimentsof the present invention may comprise any combination of the apparatusand method aspects. Methods or computer programs according to furtherembodiments may be described as computer-implemented in that theyrequire processing and memory capability.

The computer apparatus (terminal or system) according to preferredembodiments is described as configured or arranged to, or simply “to”carry out certain functions. This configuration or arrangement could beby use of hardware or middleware or any other suitable system. Inpreferred embodiments, the configuration or arrangement is by software.

According to a further aspect there is provided a program which, whenloaded onto at least one computer apparatus, configures the at least onecomputer apparatus to carry out the method steps according to any of thepreceding method definitions or any combination thereof.

In general the computer apparatus may comprise the elements listed asbeing configured or arranged to provide the functions defined. Forexample, this computer apparatus may include memory, processing, a userinterface and a network interface.

The invention may be implemented in digital electronic circuitry, or incomputer hardware, firmware, software, or in combinations of them. Theinvention may be implemented as a computer program or computer programproduct, i.e., a computer program tangibly embodied in a non-transitoryinformation carrier, e.g., in a machine-readable storage device, or in apropagated signal, for execution by, or to control the operation of, oneor more hardware modules.

A computer program may be in the form of a stand-alone program, acomputer program portion or more than one computer program and may bewritten in any form of programming language, including compiled orinterpreted languages, and it may be deployed in any form, including asa stand-alone program or as a module, component, subroutine, or otherunit suitable for use in a data processing environment. A computerprogram may be deployed to be executed on one module or on multiplemodules at one site or distributed across multiple sites andinterconnected by a communication network.

Method steps of the invention may be performed by one or moreprogrammable processors executing a computer program to performfunctions of the invention by operating on input data and generatingoutput. The apparatus of the invention may be implemented as programmedhardware or as special purpose logic circuitry, including e.g., an FPGA(field programmable gate array) or an ASIC (application-specificintegrated circuit).

Processors suitable for the execution of a computer program include, byway of example, both general and special purpose microprocessors, andany one or more processors of any kind of digital computer apparatus.Generally, a processor will receive instructions and data from aread-only memory or a random access memory or both. The essentialelements of a computer apparatus are a processor for executinginstructions coupled to one or more memory devices for storinginstructions and data.

The invention is described in terms of particular embodiments. Otherembodiments are within the scope of the following claims. For example,the steps of the invention may be performed in a different order andstill achieve desirable results. Multiple test script versions may beedited and invoked as a unit without using object-oriented programmingtechnology; for example, the elements of a script object may beorganized in a structured database or a file system, and the operationsdescribed as being performed by the script object may be performed by atest control program.

Elements of the invention have been described using the terms“processor”, “GUI”, “user input means”, etc. The skilled person willappreciate that such functional terms and their equivalents may refer toparts of the system that are spatially separate but combine to serve thefunction defined. Equally, the same physical parts of the system mayprovide two or more of the functions defined. More than onefunctionality may be provided by a functional component. For instance,the user input means may allow user input via a touchscreen, using aninternet link to another user location, and using a keyboard and/ormouse.

For example, separately defined means may be implemented using the samememory and/or processor as appropriate and different processors may beused together as the “processor” defined in the claims.

The present invention will be further illustrated by means of thefollowing examples and attached figures, in which:

FIG. 1 is a flowchart of an embodiment;

FIG. 2 is a block diagram of a computer apparatus according to anembodiment;

FIG. 3 is a view showing the layout of a system according to aninvention embodiment;

FIG. 4 provides a visualization of the temporal fragrance profile ofcomposition A;

FIG. 5 provides a visualization of the temporal fragrance profile ofcomposition B;

FIG. 6 provides a visualization of the temporal fragrance profile ofcomposition C;

FIG. 7 provides an alternative visualization of the temporal fragranceprofile of composition C;

FIG. 8 is an excerpt from a display showing fragrance ingredients ofComposition C as circles;

FIG. 9 provides a visualization of the temporal fragrance profile ofcomposition A including indication of the odor families;

FIG. 10 provides a visualization of the temporal fragrance profile ofcomposition B including indication of the odor families;

FIG. 11 provides a visualization of the temporal fragrance profile ofcomposition C including indication of the odor families;

FIG. 12 shows a further visualization of a simple composition in afurther olfactive space;

FIG. 13 is a view of a GUI including a temporal visualization and athreshold visualization for two fragrance compositions;

FIG. 14 is a view of a spreadsheet showing a fragrance composition;

FIG. 15 is a schematic view of a simple implementation of an embodimentincluding use of commercially available software;

FIG. 16 is a conceptual diagram of a suitable application architecture;and

FIG. 17 is a conceptual diagram of a suitable server architecture.

GENERAL EMBODIMENT

FIG. 1 is a flow chart depicting a computer-implemented method ofpredicting the temporal fragrance profile of a fragrance compositioncomprising a plurality of fragrance ingredients. In S10, the processorretrieves a diffusion measure of how fast each fragrance ingredientdiffuses into a headspace (from a database or by calculation). In stepS20, the processor forms groups of fragrance ingredients having the sameor a similar diffusion measure. An indication of the group that afragrance ingredient belongs to may be stored in the details for thatfragrance ingredient in the database. In step S30, the processorretrieves (or calculates) the olfactive contribution of each fragranceingredient. In step S40, the processor calculates the total olfactivecontribution of a group of fragrance ingredients as the sum of theolfactive contributions of all fragrance ingredients forming said group.Once these values have been produced, there is a display step S50, inwhich a GUI is used to display the total olfactive contribution of eachgroup of fragrance ingredients in the order of their respectivediffusion measures to visualize the temporal fragrance profile of thefragrance composition.

Further optional steps may include use of the GUI to change an olfactivecontribution of a group or fragrance ingredient, or to delete or add afragrance ingredient. These further steps may adjust or balance afragrance composition or create a new fragrance composition.

FIG. 2 shows a computer apparatus 10 arranged to allow a user to view,amend and potentially produce (dispense) a fragrance composition. Theterminal includes a processor 20, a possible database connection 30 to adatabase 40 storing fragrance ingredients, and an optional outputconnection to an output device 60 configured to produce a sample of thefragrance composition, and a display 70 which is controlled by agraphical user interface, GUI 90. There may also be provided an inputmeans linked to the GUI 90, preferably a user input means 80. Theprocessor may be configured to accept selection and adjustment offragrance ingredients from the database via the user input means. Theinput means may include a touchscreen also acting as the display and/ora keyboard/mouse and/or other local or remote means, such as a link to adatabase storing compositions.

The GUI adds bar charts and/or pictograms representing grouped selectedfragrance ingredients in an olfactive space on the display. The groupingis by a diffusion measure, as explained previously. The total olfactivecontribution for each group may be shown by means of length of the barfor that group in the bar chart, or size of the pictograms (such ascircles). The GUI may also show different views of the fragrancecomposition in further olfactive spaces.

The processor may also convert, for each selected fragrance ingredient,its olfactive contribution to a corresponding quantity of the fragranceingredient. In this case, the quantity is often expressed as apercentage of the full fragrance composition (and is expressed inabsolute terms at the latest at the output stage). As for the othersteps carried out by the processor, conversion can be local, or useinput from an application running on the cloud. If the user requests asample of the fragrance composition via the input means, the processorinstructs the output device to dispense the corresponding quantity(according to the respective proportions) of the selected fragranceingredients.

FIG. 3 shows the layout of a system 100, including a touchscreen 70acting as the display and as one user input means 80. The output device60 is depicted to the left at the same location. A keyboard and mouseand a processor, links to external processing capability and linksbetween the parts are not shown, for simplicity. The touchscreen isdisplaying a selection menu 120 in a first section, to the bottom of thescreen and an olfactive design space 110 in a second section in the mainpart of the screen. The design space is empty, but the selection menuincludes two rows of circular icons/pictograms each representing afragrance ingredient or predefined group of fragrance ingredients thatmay be selected to create a fragrance composition. The user may switchbetween screens with the different olfactive spaces mentionedpreviously.

EXAMPLE 1 Grouping of Fragrance Ingredients

In order to predict the temporal fragrance profile of the fragrancecompositions A, B, and C described below, the fragrance ingredients weregrouped based on their equilibrium headspace concentration into thefollowing eight groups:

Equilibrium Headspace Concentration Range [μg/l] Group I >100,000 GroupII  10,000-100,000 Group III  1,000-10,000 Group IV   100-1,000 Group V 10-100 Group VI  1-10 Group VII 0.1-1   Group VIII <0.1

EXAMPLE 2 Visualization of Temporal Fragrance Profile

Fragrance composition C (see Table 1 below) was visualized in fourdifferent manners shown in FIGS. 6 to 8 and 11:

FIG. 8 displays the individual fragrance ingredients as circles in atwo-dimensional olfactive space, with the x-axis indicating the odorthreshold and the y-axis indicating the equilibrium headspaceconcentration of the fragrance ingredients. The olfactive contributionof the fragrance ingredients is indicated by the size of the circles.

FIG. 6 provides a display with a first visualization of the temporalfragrance profile of composition C. The olfactive contributions of thefragrance ingredients were determined as log(odor value*concentration)and then added up for each group to obtain the total olfactivecontribution of each group. The total olfactive contributions aredisplayed as bars in a two-dimensional olfactive space, with the x-axisindicating the total olfactive contribution and the y-axis indicatingthe group attributed based on the equilibrium headspace concentrationrange (see Example 1). The lower-numbered groups diffuse into theheadspace first. The longer the bar, the higher the total olfactivecontribution. The bars may also be displayed to distinguish between thedifferent ingredients falling within the group, or by odor family, usingcolor or shading, for example.

In FIG. 6, Composition C has olfactive contributions in groups II to VIand a low olfactive contribution in group VIII.

Different profiles are required for different products. For example, adishwasher tablet may require a fragrance including onlyearly-developing groups I to III. A candle fragrance may include groupsIll to VII. The designer may wish to change the intensity and characterof the profile over time, or to keep it as constant as possible.

The user may adjust the length of the bars to change the olfactivecontribution.

FIG. 7 provides an alternative visualization of the temporal fragranceprofile of composition C, displaying concentration*log (odor value) onthe x-axis and the group attributed based on the equilibrium headspaceconcentration range (see Example 1) on the y-axis.

FIG. 11 provides a more detailed visualization of the temporal fragranceprofile of composition C, further indicating the odor families of thefragrance ingredients using shading (for better reproduction in blackand white).

The visualizations of FIGS. 6, 7, and 11 can be interpreted in a veryintuitive fashion and provide an accurate prediction of the temporalfragrance profile of fragrance composition C. Going from group I toVIII, the total olfactive contribution of each of the groups indicatesthe olfactive impression at a certain point in time after application.Furthermore, FIG. 11 provides an even more detailed characterization ofthe fragrance profile by indicating the odor families present in eachgroup.

EXAMPLE 3 Adjusting the Temporal Fragrance Profile

FIGS. 4, 5, and 6, respectively, visualize the temporal fragranceprofiles of three relatively similar fragrance compositions A, B, and C(see Table 2 below).

The total olfactive contributions of each of the groups are displayed asbars in a two-dimensional olfactive space, with the x-axis indicatingthe total olfactive contribution and the y-axis indicating groupattributed based on the equilibrium headspace concentration range, tovisualize the temporal fragrance profiles.

TABLE 1 Fragrance Composition C: Equilibrium Concen- Concen- Headspacetration log (Odor tration * Concentration Odor (wt/wt) Value * log (OdorOdor Ingredient [μg/l] Group Value [‰] Concentration) Value) Familybenzyl acetate 931 IV 40913 20 5.9 92 FRUITY (Z)-hex-3-en-1-yl acetate8931 III 575466 3 6.2 17 GREEN 2-(tert-butyl)cyclohexyl acetate(AGRUMEX) 773 IV 8764 40 5.5 158 FRUITY (E)-2-benzylideneoctanal (ALPHAHEXYL 4 VI 384 50 4.3 129 FLORAL CINNAMIC ALDEHYDE)1-(2,6,6-trimethyl-1-cyclohex-3-enyl)but-2-en-1- 267 IV 39868000 3 8.123 FRUITY one (DAMASCONE DELTA) 2,6-dimethyloct-7-en-2-ol (DIHYDROMYRCENOL) 1200 III 238151 50 7.1 269 CITRUS dipropylene glycol 70 V 41375 4.2 605 — methyl 2,4-dihydroxy-3,6-dimethylbenzoate 0.1 VIII 368 53.3 13 WOODY (EVERNYL) (Z)-hex-3-en-1-ol 5211 III 391561 3 6.1 17 GREEN(E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en- 125 IV 484850 60 7.5341 WOODY 2-one (IONONE BETA) 1-(2,3,8,8-tetramethyl-1,2,3,4,5,6,7,8- 25V 32556 20 5.8 90 AMBER octahydronaphthalen-2-yl)ethanone (ISO E SUPER)2-(phenoxy)ethyl 2-methylpropionate 20 V 816 140 5.1 408 FRUITY3-(4-(tert-butyl)phenyl)-2-methylpropanal (LILIAL) 15 V 32978 50 6.2 226FLORAL 3,7-dimethylocta-1,6-dien-3-ol (LINALOOL) 1408 III 587273 30 7.2173 FLORAL ethyl 2-methylpentanoate (MANZANATE) 18995 II 62586532 3 8.323 FRUITY ethyl 2-methylbutanoate 59643 II 16577930 7 8.1 51 FRUITYprop-2-enyl heptanoate ALLYL OENANTHATE 1345 III 16391 25 5.6 105 FRUITY5-heptyldihydrofuran-2(3H)-one PEACH PURE 13 V 407972 10 6.6 56 FRUITY2-(1-(3,3-dimethylcyclohexyl)ethoxy)-2- 3 VI 6014 60 5.6 227 MUSKmethylpropyl cyclopropanecarboxylate (SERENOLIDE)oxacyclohexadecan-2-one (THIBETOLIDE) 7 VI 4682 40 5.3 147 MUSK2,4-dimethylcyclohex-3-enecarbaldehyde 1926 III 585468 6 6.5 35 GREEN(TRICYCLAL)

TABLE 2 Fragrance Compositions A, B, and C: Equilibrium HeadspaceConcentration Concentration Concentration Concentration in Compositionin Composition in Composition Ingredient [μg/l] Group Odor Value A [‰] B[‰] C [‰] benzyl acetate 931 IV 40913 20 20 20 (Z)-hex-3-en-1-yl acetate8931 III 575466  3  3 3 2-(tert-butyl)cyclohexyl acetate (AGRUMEX) 773IV 8764 40 40 40 (E)-2-benzylideneoctanal (ALPHA HEXYL CINNAMIC 4 VI 38450 50 50 ALDEHYDE) E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-242 IV 959621  3  3 — one (DAMASCONE ALPHA)1-(2,6,6-trimethyl-1-cyclohex-3-enyl)but-2-en-1-one 267 IV 39868000 — —3 (DAMASCONE DELTA) 2,6-dimethyloct-7-en-2-ol (DIHYDRO MYRCENOL) 1200III 238151 50 50 50 dipropylene glycol 70 V 41 530  520  375 methyl2,4-dihydroxy-3,6-dimethylbenzoate 0.1 8 368 — — 5 (EVERNYL)(Z)-hex-3-en-1-ol 5211 III 391561  3  3 3(E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2- 125 IV 484850 — —60 one (IONONE BETA) 1-(2,3,8,8-tetramethyl-1,2,3,4,5,6,7,8- 25 V 32556— — 20 octahydronaphthalen-2-yl)ethanone (ISO E SUPER) 2-(phenoxy)ethyl2-methylpropionate 20 V 816 140  140  1403-(4-(tert-butyl)phenyl)-2-methylpropanal (LILIAL) 15 V 32978 — — 503,7-dimethylocta-1,6-dien-3-ol (LINALOOL) 1408 III 587273 30 30 30 ethyl2-methylpentanoate (MANZANATE) 18995 II 62586532 —  3 3 ethyl2-methylbutanoate 59643 II 16577930 —  7 7 prop-2-enyl heptanoate ALLYLOENANTHATE 1345 III 16391 25 25 25 5-heptyldihydrofuran-2(3H)-one PEACHPURE 13 V 407972 — — 10 2-(1-(3,3-dimethylcyclohexyl)ethoxy)-2- 3 VI6014 60 60 60 methylpropyl cyclopropanecarboxylate (SERENOLIDE)oxacyclohexadecan-2-one (THIBETOLIDE) 7 VI 4682 40 40 402,4-dimethylcyclohex-3-enecarbaldehyde 1926 III 585468  6  6 6(TRICYCLAL)

Adjusting the Temporal Fragrance Profile

Together, FIGS. 4, 5, and 6 illustrate the adjustment and balancing of afragrance composition suitable for use in a shampoo, for instance, goingfrom composition A via B to C. Fragrance composition A provides a directfruity apple accord, having a classic fragrance profile often used as acore shampoo smell.

By comparison, fragrance composition B further includes volatile and lowodor threshold fragrance ingredients. By the introduction of thesefragrance ingredients, the performance of the accord is significantlyimproved at the neat and initial bloom stages.

In the last step going from fragrance composition B to fragrancecomposition C, middle and low volatility fragrance ingredients areintroduced. This enhances the overall performance and perceived “depth”of the accord in use is significantly, in particular during theshowering, lathering, rinsing, and final perception on wet and dry hairor skin.

EXAMPLE 4 Balancing the Temporal Fragrance Profile

FIGS. 9, 10, and 11, respectively, visualize the temporal fragranceprofiles of the same three fragrance compositions A, B, and C (see Table2 above).

Again, the total olfactive contributions of each of the groups aredisplayed as bars in a two-dimensional olfactive space, with the x-axisindicating the total olfactive contribution and the y-axis indicatinggroup attributed based on the equilibrium headspace concentration range,to visualize the temporal fragrance profiles.

In addition, the odor families of the fragrance ingredients areindicated for each group.

Balancing the Temporal Fragrance Profiles

FIGS. 9, 10, and 11 provide a more specific visualization of the processdescribed in example 3 above, indicating the different odor familiespresent.

Fragrance composition A illustrates a direct fruity apple accord, givinga classic, and core shampoo smell.

In fragrance composition B, volatile and low odor threshold fragranceingredients have been introduced, providing a definite juicy, fruitysmell of over-ripe apple. In particular, the immediate impression of theaccord in direct contact, i.e. in neat and at the initial use phasewhile diluting in water under the shower, is clearly enhanced inintensity and also in conveying a clean, fresh, fruity, juicy pleasantolfactive signal to the user.

In the last step, by introducing some fruity, floral and woody fragranceingredients having middle and low volatility, the key fruity applecharacter is reinforced and maintained during the all in-use experience.In addition, the overall fragrance impression is now more complex, moresophisticated and longer lasting.

Additional Figures

The screen view of FIG. 12 shows a different olfactive (or design)space. Each available fragrance ingredient is represented by a pictogramin a selection menu to the bottom of the screen. The larger thepictogram, the greater the influence of the fragrance ingredient in thefragrance composition. Conversely, the smaller the pictogram, thesmaller the influence of the fragrance ingredient in the fragrancecomposition. The available space may be too small to accommodate all thefragrance ingredients, in which case only some of the fragranceingredients are visible at a time. A user can request the display of theremaining pictograms, e.g. by sliding left or right to move along thelist of fragrance ingredients using the arrows shown.

The pictograms (whether in the olfactive space or in the selection menu)are color coded i.e. the pictograms of fragrance ingredients belongingto the same odor family are illustrated by the same or a similar color.For example, pictograms of fragrance ingredients belonging to the family“Herbal” may have a light green background. In the same manner,pictograms of fragrance ingredients belonging to the family “Woody” mayhave a brown background. After selection, the color of a fragranceingredient is darkened in the selection menu.

In FIG. 12, the user has selected two fragrance ingredients by “moving”them from the selection menu to the design space to add them to thefragrance composition being created. The original olfactive contributionvalue of each fragrance ingredient is set to 1000000 or another defaultvalue This means that, without adjustment, the olfactive contribution ofeach selected fragrance ingredient to the fragrance composition is equaland each fragrance ingredient has the same size pictogram. The numberbelow the fragrance ingredient names shown in FIG. 12 and elsewhererefers to the relative quantity of the fragrance ingredient in thefragrance composition by weight or volume or by parts. Here, thepercentage of the fragrance ingredient coumarine is 42.78% and thepercentage of the fragrance ingredient citronellol is 57.22%, indicatingthat a smaller amount of coumarine than citronellol is required to makethe same olfactive contribution.

FIG. 12 also depicts a set of 7icons to the left of the screen above theselection menu, which provide different options for display of theselection menu. For instance, these icons can be used to change betweenan olfactive contribution view (selected), a quantity view (top icon), alinking function described below, and a tableau or graphical view, aswell as undo and re-do functionality. The olfactive contribution viewmay be toggled between an absolute view and a relative view of theolfactive contribution.

Calculation of the Display Size of Selected Fragrance IngredientPictograms

The display may be switched according to user input (for example using“buttons” on the edge of a touch screen) between the olfactivecontribution representation and a quantity representation/mode. Theolfactive contribution representation (also referred to as the odorvalue or OV representation/mode due to its close link to odor value) canbe in linear or non-linear format. This non-linear format can alloweasier understanding of compositions in which some pictograms are manyfactors bigger than others.

Equations for the radius (in pixels) of a circular pictogram in thedifferent representations are as follows:

-   Quantity Visualisation:

r=√{square root over (q×scaleCoef)}*base Radius

-   Linear OV Visualisation:

r=OVI×scaleCoef×baseRadius×OVIRadiusScale

-   Non-linear OV Visualisation:

r=√{square root over (OVI×scaleCoef)}×log baseRadius

There are 2 common variables in the calculations for both OV andquantity visualization.

scaleCoef∈[2; +∞]

The scale coefficient is a dimensionless variable of between 2 andpositive infinity and is a scaling variable which may be adjusted, forexample using + and − buttons on the screen, situated for example in theolfactory design space.

baseRadius=dimensionX×0.03 and ∈[10; 70]

The basic radius is a variable with pixel units and is deduced from thedimension X in pixels of the screen multiplied by 0.03. The variable isbetween 10 and 70.

For the calculation of linear OV, the constant OVIRadiusScale is equalto 1/1000 and used to avoid oversizing of the pictograms.

For OV visualisation, the OVI (Odor Value Index) acts as the olfactivecontribution and visually represents the contribution of a fragranceingredient into a fragrance composition:

OVI=q×OV

in which q is the quantity in absolute terms or in terms ofconcentration (the quantity of the fragrance ingredient as a ratio ofthe ingredient to the full composition either by volume or weight or bymoles or molecules or any other suitable measure) and OV the Odor Valueof the fragrance ingredient in question (and thus a constant).

FIG. 13 shows a more complex GUI display, allowing simultaneous displayof two fragrance compositions, one above the other. In a first olfactivespace for each fragrance composition, shown to the left, the fragranceingredients are grouped into vapor pressure “slices”: groups 1 to 8.These slices are presented in order along the y-axis as before. Thex-axis represents olfactive contribution in the form of log(odor value*concentration). In a second olfactive space for each fragrancecomposition, shown to the right, the ingredients are shown as circles ina two-dimensional olfactive space, with the x-axis indicating the odorthreshold and the y-axis indicating the vapor pressure of the fragranceingredients. The olfactive contribution of the fragrance ingredients maybe indicated by the size of the circles, but that is not shown here andthe circles are all of the same size. Of course, a different olfactivespace may be used. For example, the spreadsheet shown in FIG. 14 mayreplace the olfactive space shown to the right. Also, the user mayswitch between consecutive different olfactive spaces.

In any or all of these cases, a set of filters maybe provided as shownto the right of the screen, so that the user can select what isdisplayed. Shown here, the user can filter by (from top to bottom)fragrance compositions, odor families, fragrance ingredients,concentration, VP slice and set thresholds for display of olfactivecontribution. In this way, the user can focus on specific sub-data. Forexample, a perfumer may wish to balance by concentration. If there is afragrance ingredient with a low concentration, the perfumer may wish toreplace it with another fragrance ingredient at a higher concentration,to work in the middle linear range of the dose-response curve. Equally,a fragrance ingredient at a very high concentration may be replaced withan equivalent fragrance ingredient, to work in the preferred middlerange. In both of these cases, the perfumer may filter by concentrationto identify ingredients at undesirable concentrations.

To the left of the screen, there are buttons for the user to load aformula (fragrance composition) and carry out the calculation requiredfor display, using KNIME in this case and select options for display,including selection of what the X-axis represents and how the coloring(shown here as shading) is used.

FIG. 14 shows a spreadsheet which can be viewed at the same terminal.The same filters as described in FIG. 13 are shown to the right of thescreen. For each fragrance ingredient, the VP slice has been calculated(as shown in the column furthest to the left) and the spreadsheet alsoholds all the other data necessary for display in the olfactive spacesdiscussed above, including a code and fragrance ingredient name,concentration, vapor pressure, threshold, odor value, odor family,VP(100%), log(OC* concentration), log(OV)*concentration,OV*concentration and concentration.

Once the fragrance ingredients have been selected if necessary and theolfactive contribution values have been adjusted as desired, the usercan initiate the preparation of the fragrance composition, e.g. by meansof a sampling automat such as the one shown in FIG. 3. To this end, theolfactive contribution value of each selected fragrance ingredient isconverted into a respective quantity of said fragrance ingredient to beused, based on a respective conversion factor.

The conversion factor of each fragrance ingredient is stored in aningredient record pertaining to said fragrance ingredient. Theconversion factors typically vary from fragrance ingredient to fragranceingredient and are not necessarily linear over the whole olfactivecontribution range.

As an example:

Ingredient: I1 I2 I3 Target Olfactive Contribution 1 2 4 Value: QuantityCorresponding 15 mg 180 mg  300 mg to Olfactive Contribution Value of1000000: Correlation: linear linear polynomial Amount to be Used in the15 mg 360 mg 2400 mg Composition:

Hardware and Software Implementation

FIG. 15 is a schematic view of a simple software implementation of anembodiment using a spreadsheet program such as Excel, a calculatorprogram such as KNIME and a visual program such as Spotfire. The skilledperson is able to code dedicated programs/software that will performdata enrichment, calculation and/or visualization, preferably all inone. The program may run on a server via a browser or as a (potentiallymore fully functional) client. Conventional hardware may be provided,even in the form of a standalone terminal.

The spreadsheet is the current method of listing a fragrancecomposition, and the calculator enriches the data to add properties thatare useful for a more intuitive display (any of odor threshold, vaporpressure, cLogP, odor family, stability parameters and the like). KNIMEcan also be programmed to group (slice or bin) the data forvisualizations. Spotfire, or another display program, is used to providethe visualization.

FIG. 16 is a diagram of another, more complex, suitable applicationarchitecture. Here the client application runs inside a web browser(Windows) running HTML and JavaScript. The platform is used to createthe application. A runtime environment is provided for communicationbetween the application on one hand and a robot (Tecan™ Robot) and aread and write labelling device (NFC (Near Field Communication) Device)for the samples on the other hand. The runtime environment is aJavaScript environment labelled as Node.js and executes JavaScript codethat controls communication with the robot and NFC device.

The client application uses a Websocket communication protocol tocommunicate with Node.js and Node.js uses a TCP (Transmission ControlProtocol) socket to handle communication on a Local Area Network (LAN)between Node.js and the robot. The NFC Device, on the other hand, islinked to Node.js via a USB port.

Turning back to the client application, the web browser communicatessecurely with an application server using an SSL Websocket (SecureSocket Layer). The application server itself is a Tomcat 8™ and housesan orchestrator running in Java 8. This orchestrator is the centralworkflow management for the whole system and provides an authentication,permission control and CRUD (Create, Read and Update, Delete) operationsover data. The orchestrator is in an environment with limited access andcan only be accessed using SSL Websocket or SSH—Secure SHell (with RSA(Rivest-Shamir-Adleman) key only).

The server is connected to a database storing all the application data(including the ingredient database) via a Java Database Connectivity(JDBC) Application Programming Interface (API), which is an industrystandard for connectivity between the Java programming language and adatabase. The database itself is hosted on the Neo4j server, which is agraph platform.

FIG. 17 is a conceptual diagram of a suitable server architecture.Within the intranet of a company, there are one or more client terminals(which may be at different physical locations). Client terminals mayalso be situated outside of the intranet. An identity provider in theintranet authenticates the client terminals via an SAML (SecurityAssertion Markup Language) request. Also in the intranet, Lab Service isa service for providing larger scale samples. The intranet is connectedto a cloud service via a DMZ (demilitarized zone). The cloud includestwo backends, one for the client functionality, and one for theorchestrator. They are connected together by a Json (JavaScript ObjectNotation) web socket. The clients and the identity provider communicatewith the backend through the orchestrator. For example, the client usesa web socket/Json protocol with an SAML login request and the identityprovider uses an Http request and SAML response, with the orchestratorgenerating a token for the client to authenticate.

When a user adds a fragrance ingredient to a formula, a new “component”is created by the application, and this component may be updated. Thiscomponent is linked to a formula and to the fragrance ingredient thatthe user is adding or changing. With the technology used, all the datais persisted in the database (DB) in real time.

SUMMARY

The present invention provides a method of predicting the temporalfragrance profile of a fragrance composition comprising a plurality offragrance ingredients, the method comprising the steps of:

-   -   determining the equilibrium headspace concentration of each        fragrance ingredient;    -   forming groups of fragrance ingredients having the same or a        similar equilibrium headspace concentration;    -   determining the olfactive contribution of each fragrance        ingredient; and    -   displaying the total olfactive contribution of each group of        fragrance ingredients:    -   wherein the total olfactive contributions of the groups are        displayed in the order of their respective equilibrium headspace        concentration to visualize the temporal fragrance profile of the        fragrance composition.

The present invention also provides a method of adjusting the temporalfragrance profile of a fragrance composition comprising a plurality offragrance ingredients.

Said method comprises the steps of:

-   -   predicting the temporal fragrance profile of the fragrance        composition according to the method described above;    -   identifying at least one adjustable group of fragrance        ingredients, the total olfactive contribution of which is too        low or too high, respectively, relative to the total olfactive        contributions of the other groups; and    -   increasing or decreasing, respectively, the total olfactive        contribution of the at least one adjustable group.

Clearly having visuals and plots helps the perfumer to better preparehis or her next trials.

In a particular embodiment, the total olfactive contribution of the atleast one adjustable group is increased or decreased, respectively, byincreasing or decreasing, respectively, the olfactive contribution of atleast one fragrance ingredient present in the at least one adjustablegroup.

Alternatively or in addition, the total olfactive contribution of the atleast one adjustable group may be increased or decreased, respectively,by adding at least one additional fragrance ingredient having anequilibrium headspace concentration corresponding to said at least oneadjustable group or by removing at least one fragrance ingredientpresent in the at least one adjustable group, respectively.

The perfumer may choose to adjust the olfactive contribution of only afew or even only one fragrance ingredient. But it is also possible thatthe olfactive contributions of all the fragrance ingredients within onegroup are increased or decreased.

An experienced perfumer will typically know which of the fragranceingredients within a group will provide the desired olfactive effect.Alternatively, if the method of the present invention is conducted on acomputing system with a database containing information on the fragranceingredients, the user may obtain certain information from the database.

1. A computer-implemented method of predicting the temporal fragranceprofile of a fragrance composition comprising a plurality of fragranceingredients, the method using a processor to: retrieve a diffusionmeasure of how fast each fragrance ingredient diffuses into a headspace;form groups of fragrance ingredients having the same or a similardiffusion measure; determine the olfactive contribution of eachfragrance ingredient; calculate the total olfactive contribution of agroup of fragrance ingredients as the sum of the olfactive contributionsof all fragrance ingredients forming said group; and using a graphicaluser interface (GUI) to display the total olfactive contribution of eachgroup of fragrance ingredients in the order of their respectivediffusion measures to visualize the temporal fragrance profile of thefragrance composition.
 2. The method of claim 1, wherein the diffusionmeasure of how fast each fragrance ingredient diffuses into a headspaceis the equilibrium headspace concentration, or partial vapor pressure orvapor pressure, or retention time on a gas chromatograph, or vaporliquid equilibrium (VLE), or is based on the maximal abundance timewhere the abundance in a headspace reaches its maximum.
 3. The method ofclaim 1, wherein the olfactive contribution of a fragrance ingredient isdetermined according to the formulaolfactive contribution=log (odor value*concentration).
 4. The method ofclaim 1, wherein the GUI displays the total contributions of the groupsof fragrance ingredients in an olfactive space defined by an array ofcoordinates, each coordinate indicating a specific property of thefragrance ingredients, and wherein a first coordinate indicates thediffusion measure and a second coordinate indicates the olfactivecontribution.
 5. The method according to claim 4, wherein the olfactivespace provides a bar chart, wherein one bar is displayed per group offragrance ingredients, with a length that represents the total olfactivecontribution, preferably wherein each bar is divided into sectionsrepresenting the individual fragrance ingredients within that group. 6.The method according to claim 1, wherein the GUI also displays thefragrance composition as circles in a further two-dimensional olfactivespace, with the x-axis preferably indicating the odor threshold and they-axis preferably indicating the diffusion measure of each individualfragrance ingredient.
 7. The method according to claim 1, wherein theGUI also displays the fragrance composition as user-positioned circlesin a further two-dimensional olfactive space, and wherein the olfactivecontribution of the fragrance ingredients is indicated by the size ofthe circles.
 8. The method according to claim 1, wherein the GUI alsodisplays one or more fields in which the user may select one or morefragrances compositions, fragrance ingredients, odor families, groups,or other aspect for display, or apply one or more thresholds to theconcentration range or diffusion measures range for display.
 9. A methodof adjusting the temporal fragrance profile of a fragrance compositioncomprising a plurality of fragrance ingredients, the method comprisingpredicting the temporal fragrance profile of the fragrance compositionaccording to the method of claim 1; the GUI accepting user input from auser input means to change the olfactive contribution of a group or afragrance ingredient or to delete or add a fragrance ingredient, and theGUI changing the display accordingly.
 10. The method of claim 9, whereinthe total olfactive contribution of the at least one adjustable group isincreased or decreased, respectively, by adding at least one additionalfragrance ingredient having a diffusion measure corresponding to said atleast one adjustable group or by removing at least one fragranceingredient present in the at least one adjustable group, respectively.11. The method according to claim 9, wherein the user input is in theform of touch screen manipulation of the display or keyboard/mousemanipulation of the display, to change the representation of the groupon the display.
 12. The method according to claim 1, wherein thefragrance composition is retrieved from a database, and any changes tothe fragrance composition are stored back into the database.
 13. Themethod according to claim 1, wherein the diffusion measure isequilibrium headspace concentration or vapor pressure and theequilibrium headspace concentrations or vapor pressures of the fragranceingredients of each group are within one order of magnitude.
 14. Themethod according to claim 1, further comprising the step of displayingthe odor families of the fragrance ingredients, in particular by colorcoding.
 15. The method according to claim 1, further comprising: theprocessor converting, for each fragrance ingredient, its contribution toa corresponding quantity; and dispensing and mixing the fragranceingredients to provide the fragrance composition.
 16. A fragrancecomposition comprising a plurality of fragrance ingredients, wherein thefragrance composition is obtained by the method of claim
 15. 17. Acomputer apparatus arranged to carry out a method of predicting thetemporal fragrance profile of a fragrance composition comprising aplurality of fragrance ingredients, the computer apparatus comprising aprocessor to: retrieve a diffusion measure of how fast each fragranceingredient diffuses into a headspace; form groups of fragranceingredients having the same or a similar diffusion measure; determinethe olfactive contribution of each fragrance ingredient; calculate thetotal olfactive contribution of a group of fragrance ingredients as thesum of the olfactive contributions of all fragrance ingredients formingsaid group; and comprising a graphical user interface to display thetotal olfactive contribution of each group of fragrance ingredients inthe order of their respective diffusion measures to visualize thetemporal fragrance profile of the fragrance composition.
 18. A programwhich, when loaded onto at least one computer apparatus, configures thecomputer apparatus to carry out the computer-implemented method of claim1.